4-N-[(4-methylphenyl)methyl]-1-N,1-N-diphenyl-1,4-diazepane-1,4-dicarboxamide

C27H30N4O2 — CID 23986695

IUPAC4-N-[(4-methylphenyl)methyl]-1-N,1-N-diphenyl-1,4-diazepane-1,4-dicarboxamide
SMILESCc1ccc(CNC(=O)N2CCCN(C(=O)N(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H30N4O2/c1-22-13-15-23(16-14-22)21-28-26(32)29-17-8-18-30(20-19-29)27(33)31(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-7,9-16H,8,17-21H2,1H3,(H,28,32)
InChIKeyIIWIQDCYYFBCQV-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.17
Rot. Bonds4

About 4-N-[(4-methylphenyl)methyl]-1-N,1-N-diphenyl-1,4-diazepane-1,4-dicarboxamide

4-N-[(4-methylphenyl)methyl]-1-N,1-N-diphenyl-1,4-diazepane-1,4-dicarboxamide (PubChem CID 23986695) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-N-[(4-methylphenyl)methyl]-1-N,1-N-diphenyl-1,4-diazepane-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[(4-methylphenyl)methyl]-1-N,1-N-diphenyl-1,4-diazepane-1,4-dicarboxamide
PubChem CID23986695
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name4-N-[(4-methylphenyl)methyl]-1-N,1-N-diphenyl-1,4-diazepane-1,4-dicarboxamide
SMILESCc1ccc(CNC(=O)N2CCCN(C(=O)N(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H30N4O2/c1-22-13-15-23(16-14-22)21-28-26(32)29-17-8-18-30(20-19-29)27(33)31(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-7,9-16H,8,17-21H2,1H3,(H,28,32)
InChIKeyIIWIQDCYYFBCQV-UHFFFAOYSA-N
XLogP5.17
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-methylphenyl)methyl]-4-(1-phenylethyl)piperazine-1-carboxamide
CID 3505401
N-benzylazonane-1-carboxamide
CID 130689649
N-[(4-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 23849761
N-benzyl-4-(2-methylbenzoyl)-1,4-diazepane-1-carboxamide
CID 23881003
N-benzyl-4-butanoyl-1,4-diazepane-1-carboxamide
CID 110811324
4-(2-fluorophenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 27517573
N-[(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1-carboxamide
CID 3805958
N-benzyl-4-[2-(4-methylphenoxy)acetyl]piperazine-1-carboxamide
CID 38828911
4-cyclopentyl-N-[(4-methylphenyl)methyl]-1,4-diazepane-1-carboxamide;formic acid
CID 154914956
4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122019732
N-benzyl-4-(2-methylpropyl)piperazine-1-carboxamide
CID 47120826
3-[4-[(azetidine-1-carbonylamino)methyl]phenyl]-2,2-dimethylpropanoic acid
CID 167923652

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-methylphenyl)methyl]-1-N,1-N-diphenyl-1,4-diazepane-1,4-dicarboxamide?
The IUPAC name of 4-N-[(4-methylphenyl)methyl]-1-N,1-N-diphenyl-1,4-diazepane-1,4-dicarboxamide (CID 23986695) is 4-N-[(4-methylphenyl)methyl]-1-N,1-N-diphenyl-1,4-diazepane-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[(4-methylphenyl)methyl]-1-N,1-N-diphenyl-1,4-diazepane-1,4-dicarboxamide?
The canonical SMILES for 4-N-[(4-methylphenyl)methyl]-1-N,1-N-diphenyl-1,4-diazepane-1,4-dicarboxamide is Cc1ccc(CNC(=O)N2CCCN(C(=O)N(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-N-[(4-methylphenyl)methyl]-1-N,1-N-diphenyl-1,4-diazepane-1,4-dicarboxamide?
The InChIKey is IIWIQDCYYFBCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-22-13-15-23(16-14-22)21-28-26(32)29-17-8-18-30(20-19-29)27(33)31(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-7,9-16H,8,17-21H2,1H3,(H,28,32).
What are the key properties of 4-N-[(4-methylphenyl)methyl]-1-N,1-N-diphenyl-1,4-diazepane-1,4-dicarboxamide?
4-N-[(4-methylphenyl)methyl]-1-N,1-N-diphenyl-1,4-diazepane-1,4-dicarboxamide has a molecular weight of 442.56 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-methylphenyl)methyl]-1-N,1-N-diphenyl-1,4-diazepane-1,4-dicarboxamide is sourced from PubChem (CID 23986695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).